MMsINC Database Search


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MMsINC code: MMs02677628

Type: Neutral
Formula: C₁₇H₁₄FN₅

SMILES:

Fc1ccc(cc1)C1n2nc(nc2NC(=C1)c1ccccc1)N

InChI:

InChI=1/C17H14FN5/c18-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)20-17-21-16(19)22-23(15)17/h1-10,15H,(H3,19,20,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3306 kcal/mol

Physical Properties
Molecular Weight: 307.332 g/mol	logS: -5.1492	SlogP: 3.1509	Reactive groups: 0

Topological Properties
Globularity: 0.125238	Sterimol/B1: 3.75538	Sterimol/B2: 4.23702	Sterimol/B3: 4.86129
Sterimol/B4: 6.8159	Sterimol/L: 13.4607

Surface and Volume Properties
Accessible surface: 538.693	Positive charged surface: 297.194	Negative charged surface: 241.499	Volume: 281.75
Hydrophobic surface: 384.869	Hydrophilic surface: 153.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.