MMsINC Database Search


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MMsINC code: MMs03453779

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1c2c(ccc1)cccc2

InChI:

InChI=1/C17H15N5O/c18-15-14-11(9-23-16(14)22-17(19)21-15)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7645 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -6.29457	SlogP: 3.4189	Reactive groups: 0

Topological Properties
Globularity: 0.107901	Sterimol/B1: 2.59953	Sterimol/B2: 3.94851	Sterimol/B3: 4.53037
Sterimol/B4: 6.9171	Sterimol/L: 15.6528

Surface and Volume Properties
Accessible surface: 538.105	Positive charged surface: 312.068	Negative charged surface: 211.052	Volume: 283.75
Hydrophobic surface: 332.486	Hydrophilic surface: 205.619

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.