MMsINC Database Search


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MMsINC code: MMs02351627

Type: Neutral
Formula: C₁₄H₁₃N₅O

SMILES:

O=C(Nc1ncnc2n(cnc12)Cc1ccccc1)C

InChI:

InChI=1/C14H13N5O/c1-10(20)18-13-12-14(16-8-15-13)19(9-17-12)7-11-5-3-2-4-6-11/h2-6,8-9H,7H2,1H3,(H,15,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2955 kcal/mol

Physical Properties
Molecular Weight: 267.292 g/mol	logS: -3.65456	SlogP: 2.0994	Reactive groups: 0

Topological Properties
Globularity: 0.0991053	Sterimol/B1: 2.90215	Sterimol/B2: 4.20136	Sterimol/B3: 4.87117
Sterimol/B4: 4.88358	Sterimol/L: 14.8412

Surface and Volume Properties
Accessible surface: 495.146	Positive charged surface: 336.151	Negative charged surface: 158.995	Volume: 251.5
Hydrophobic surface: 357.456	Hydrophilic surface: 137.69

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.