MMsINC Database Search


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MMsINC code: MMs03328754

Type: Neutral
Formula: C₁₈H₁₃N₅O₂

SMILES:

O=C1N=C(NC=2C1=NC(=O)N(C=2N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H13N5O2/c19-15-13-14(21-18(25)23(15)12-9-5-2-6-10-12)17(24)22-16(20-13)11-7-3-1-4-8-11/h1-10H,19H2,(H,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.582 kcal/mol

Physical Properties
Molecular Weight: 331.335 g/mol	logS: -5.06753	SlogP: 1.772	Reactive groups: 0

Topological Properties
Globularity: 0.0374523	Sterimol/B1: 3.25142	Sterimol/B2: 3.61888	Sterimol/B3: 3.62664
Sterimol/B4: 7.17472	Sterimol/L: 16.9958

Surface and Volume Properties
Accessible surface: 549.407	Positive charged surface: 289.668	Negative charged surface: 259.74	Volume: 299.875
Hydrophobic surface: 369.564	Hydrophilic surface: 179.843

Pharmacophoric Properties
Hydrogen bond donors: 2	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.