MMsINC Database Search


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MMsINC code: MMs02818570

Type: Neutral
Formula: C₁₄H₁₅N₅O

SMILES:

OC(CCn1c2ncnc(N)c2nc1)c1ccccc1

InChI:

InChI=1/C14H15N5O/c15-13-12-14(17-8-16-13)19(9-18-12)7-6-11(20)10-4-2-1-3-5-10/h1-5,8-9,11,20H,6-7H2,(H2,15,16,17)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.85 kcal/mol

Physical Properties
Molecular Weight: 269.308 g/mol	logS: -3.16522	SlogP: 1.8941	Reactive groups: 0

Topological Properties
Globularity: 0.100476	Sterimol/B1: 2.12829	Sterimol/B2: 3.86296	Sterimol/B3: 5.23594
Sterimol/B4: 5.4329	Sterimol/L: 15.2395

Surface and Volume Properties
Accessible surface: 508.651	Positive charged surface: 351.044	Negative charged surface: 157.607	Volume: 256.875
Hydrophobic surface: 315.425	Hydrophilic surface: 193.226

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.