MMsINC Database Search


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MMsINC code: MMs00788208

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O=C(NCCCn1ccnc1)c1cc2nccnc2cc1

InChI:

InChI=1/C15H15N5O/c21-15(19-4-1-8-20-9-7-16-11-20)12-2-3-13-14(10-12)18-6-5-17-13/h2-3,5-7,9-11H,1,4,8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2056 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -1.32455	SlogP: 1.9128	Reactive groups: 0

Topological Properties
Globularity: 0.0242234	Sterimol/B1: 3.25826	Sterimol/B2: 3.56012	Sterimol/B3: 3.64907
Sterimol/B4: 5.0959	Sterimol/L: 18.1962

Surface and Volume Properties
Accessible surface: 529.353	Positive charged surface: 389.112	Negative charged surface: 140.241	Volume: 269.375
Hydrophobic surface: 408.839	Hydrophilic surface: 120.514

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.