MMsINC Database Search


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MMsINC code: MMs01179063

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)c1ccccc1)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H15N5O/c24-18(13-6-7-15-16(10-13)22-12-21-15)23(11-17-19-8-9-20-17)14-4-2-1-3-5-14/h1-10,12H,11H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.685 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -3.87252	SlogP: 3.3994	Reactive groups: 0

Topological Properties
Globularity: 0.0556794	Sterimol/B1: 2.8262	Sterimol/B2: 3.03938	Sterimol/B3: 3.70992
Sterimol/B4: 7.60848	Sterimol/L: 15.9169

Surface and Volume Properties
Accessible surface: 538.864	Positive charged surface: 342.717	Negative charged surface: 196.146	Volume: 295.5
Hydrophobic surface: 407.315	Hydrophilic surface: 131.549

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.