MMsINC Database Search


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MMsINC code: MMs02816634

Type: Neutral
Formula: C₁₁H₁₅N₅O₃

SMILES:

O1C(n2c3ncnc(N)c3nc2)C(O)CC1(CO)C

InChI:

InChI=1/C11H15N5O3/c1-11(3-17)2-6(18)10(19-11)16-5-15-7-8(12)13-4-14-9(7)16/h4-6,10,17-18H,2-3H2,1H3,(H2,12,13,14)/t6-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.321 kcal/mol

Physical Properties
Molecular Weight: 265.273 g/mol	logS: -1.6942	SlogP: -0.4652	Reactive groups: 0

Topological Properties
Globularity: 0.0869729	Sterimol/B1: 2.21936	Sterimol/B2: 3.70152	Sterimol/B3: 4.61948
Sterimol/B4: 4.78435	Sterimol/L: 13.6808

Surface and Volume Properties
Accessible surface: 468.123	Positive charged surface: 369.412	Negative charged surface: 98.7113	Volume: 234.375
Hydrophobic surface: 199.815	Hydrophilic surface: 268.308

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.