MMsINC Database Search


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MMsINC code: MMs02339118

Type: Neutral
Formula: C₁₄H₁₉N₅O₃

SMILES:

O1C2C(OC1(C)C)C(n1c3ncnc(N)c3nc1)CC2CO

InChI:

InChI=1/C14H19N5O3/c1-14(2)21-10-7(4-20)3-8(11(10)22-14)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,20H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5767 kcal/mol

Physical Properties
Molecular Weight: 305.338 g/mol	logS: -2.76699	SlogP: 0.5774	Reactive groups: 0

Topological Properties
Globularity: 0.144874	Sterimol/B1: 2.19816	Sterimol/B2: 2.47977	Sterimol/B3: 5.68039
Sterimol/B4: 8.54667	Sterimol/L: 14.456

Surface and Volume Properties
Accessible surface: 526.327	Positive charged surface: 400.23	Negative charged surface: 126.097	Volume: 278.375
Hydrophobic surface: 261.241	Hydrophilic surface: 265.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.