MMsINC Database Search


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MMsINC code: MMs03470443

Type: Neutral
Formula: C₁₇H₁₇N₅

SMILES:

n1c(N)c2c3c(CCCC3)c(nc2nc1N)-c1ccccc1

InChI:

InChI=1/C17H17N5/c18-15-13-11-8-4-5-9-12(11)14(10-6-2-1-3-7-10)20-16(13)22-17(19)21-15/h1-3,6-7H,4-5,8-9H2,(H4,18,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7311 kcal/mol

Physical Properties
Molecular Weight: 291.358 g/mol	logS: -6.42607	SlogP: 2.73494	Reactive groups: 0

Topological Properties
Globularity: 0.0541823	Sterimol/B1: 2.90546	Sterimol/B2: 3.2491	Sterimol/B3: 4.38291
Sterimol/B4: 7.10461	Sterimol/L: 14.126

Surface and Volume Properties
Accessible surface: 511.195	Positive charged surface: 344.658	Negative charged surface: 159.062	Volume: 275.5
Hydrophobic surface: 318.452	Hydrophilic surface: 192.743

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.