MMsINC Database Search


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MMsINC code: MMs02259064

Type: Neutral
Formula: C₁₄H₁₆N₇+

SMILES:

[n+]1(c2c(cc(Nc3nc(nc(c3)C)N)cc2)c(nc1)N)C

InChI:

InChI=1/C14H15N7/c1-8-5-12(20-14(16)18-8)19-9-3-4-11-10(6-9)13(15)17-7-21(11)2/h3-7,15H,1-2H3,(H3,16,18,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1085 kcal/mol

Physical Properties
Molecular Weight: 282.331 g/mol	logS: -3.50663	SlogP: 1.42492	Reactive groups: 0

Topological Properties
Globularity: 0.0379454	Sterimol/B1: 2.77198	Sterimol/B2: 3.42395	Sterimol/B3: 4.06932
Sterimol/B4: 5.60025	Sterimol/L: 15.4258

Surface and Volume Properties
Accessible surface: 504.594	Positive charged surface: 371.555	Negative charged surface: 127.92	Volume: 264.875
Hydrophobic surface: 267.08	Hydrophilic surface: 237.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.